8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine

C20H19FN2S2 — CID 78828678

IUPAC8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(-c2nc(CNC3CCSc4c(F)cccc43)cs2)cc1
InChIInChI=1S/C20H19FN2S2/c1-13-5-7-14(8-6-13)20-23-15(12-25-20)11-22-18-9-10-24-19-16(18)3-2-4-17(19)21/h2-8,12,18,22H,9-11H2,1H3
InChIKeyNJQJGODNKSDMDY-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.58
Rot. Bonds4

About 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 78828678) has the molecular formula C20H19FN2S2 and a molecular weight of 370.52 g/mol. Its IUPAC name is 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID78828678
Molecular FormulaC20H19FN2S2
Molecular Weight370.52 g/mol
Exact Mass370.10
IUPAC Name8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(-c2nc(CNC3CCSc4c(F)cccc43)cs2)cc1
InChIInChI=1S/C20H19FN2S2/c1-13-5-7-14(8-6-13)20-23-15(12-25-20)11-22-18-9-10-24-19-16(18)3-2-4-17(19)21/h2-8,12,18,22H,9-11H2,1H3
InChIKeyNJQJGODNKSDMDY-UHFFFAOYSA-N
XLogP5.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 78828678) is 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1ccc(-c2nc(CNC3CCSc4c(F)cccc43)cs2)cc1.
What is the InChIKey of 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is NJQJGODNKSDMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2S2/c1-13-5-7-14(8-6-13)20-23-15(12-25-20)11-22-18-9-10-24-19-16(18)3-2-4-17(19)21/h2-8,12,18,22H,9-11H2,1H3.
What are the key properties of 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 370.52 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 78828678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).